Molecular Informatics

Interpretable QSAR and ADMET models built with Umetrics SIMCA-P software are exportable to our automated SIMCA-Q products. These are DLL program components which allow you to integrate the power of Umetrics technology into your own systems.

For more detailed information, see the application notes "Data Mining" and “A Multivariate QSAR Model for CyP450”

ChemGPS-NP_Web

ChemGPS-NP_Web has eight principal components (dimensions) describing physical-chemical properties for a reference set of compounds. The basic interpretation of the first four dimensions of ChemGPS-NP_Web is: Size increases in the positive direction of principal component one (PC1); compounds are increasingly aromatic in the positive direction of PC2; lipophilic compounds are situated in the positive direction of PC3; and predominantly polar compounds are located in the negative PC3 direction; compounds are increasingly flexible in the PC4 positive direction and more rigid in its negative direction. Compounds of interest or under study are positioned onto this map using interpolation in terms of (PCA) score prediction. The properties of the compounds together with trends and groupings can easily be interpreted from the resulting projections.

ChemGPS-NP_Web is tuned for exploration of the regions of chemical space most likely to enclose compounds with biologically relevant functions and activities. Large libraries can for instance be compared without positions changing as new structures are included. For instance known inhibitors of a certain target can first be positioned on the map and possible active regions of space can be discovered. Full libraries can then be positioned on the map and selection of candidates to continue with can be selected from the active region.

For more information about ChemGPS-NP_Web, read the original publications:

Larsson J, Gottfries J, Muresan S, Backlund A. ChemGPS-NP_Web: tuned for navigation in biologically relevant chemical space. J Nat Prod. 2007;70(5):789-794.

Oprea TI, Gottfries J. Chemography: The Art of Navigating in Chemical Space. J. Comb. Chem. 2001, vol 3, 157-66

Link, for non commercial use: http://chemgps.bmc.uu.se/batchelor/

Umetrics Multivariate technology for embedded solutions, SIMCA-QP: 

The ChemGPS-NP_Web system includes three main components: software for calculation of molecular descriptors, SIMCA-QP from Umetrics for multivariate predictions and a web interface with a batch queue manager.